General Information of the Compound
| Compound ID |
CP0467017
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| Compound Name |
(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]butanediamide
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| Structure |
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| Formula |
C79H125N23O20
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| Molecular Weight |
1717.01
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(N)=O
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| InChI |
InChI=1S/C79H125N23O20/c1-15-42(10)64(77(120)99-55(26-41(8)9)75(118)101-65(46(14)103)78(121)94-52(66(82)109)23-38(2)3)100-63(108)35-86-68(111)44(12)91-69(112)45(13)92-71(114)57(29-49-32-84-37-89-49)97-74(117)58(30-60(81)105)93-62(107)34-85-67(110)43(11)90-61(106)33-87-70(113)56(28-48-31-83-36-88-48)96-72(115)53(24-39(4)5)95-73(116)54(25-40(6)7)98-76(119)59-17-16-22-102(59)79(122)51(80)27-47-18-20-50(104)21-19-47/h18-21,31-32,36-46,51-59,64-65,103-104H,15-17,22-30,33-35,80H2,1-14H3,(H2,81,105)(H2,82,109)(H,83,88)(H,84,89)(H,85,110)(H,86,111)(H,87,113)(H,90,106)(H,91,112)(H,92,114)(H,93,107)(H,94,121)(H,95,116)(H,96,115)(H,97,117)(H,98,119)(H,99,120)(H,100,108)(H,101,118)/t42-,43-,44-,45-,46+,51-,52-,53-,54-,55-,56-,57-,58-,59-,64-,65-/m0/s1
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| InChIKey |
QHCLAYATIWWFON-UTAWMEMYSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01132, Orexin receptor type 2
Protein ID: PT02001, Orexin/Hypocretin receptor type 1